CID 227987

Benzhydryl 4-methylbenzenesulfonate

Structural Information

Molecular Formula
C20H18O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C20H18O3S/c1-16-12-14-19(15-13-16)24(21,22)23-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,20H,1H3
InChIKey
IKNSIYSFOKPVBU-UHFFFAOYSA-N
Compound name
benzhydryl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

338.09766 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.10494 178.7
[M+Na]+ 361.08688 185.5
[M-H]- 337.09038 188.3
[M+NH4]+ 356.13148 191.9
[M+K]+ 377.06082 180.4
[M+H-H2O]+ 321.09492 169.9
[M+HCOO]- 383.09586 195.8
[M+CH3COO]- 397.11151 206.6
[M+Na-2H]- 359.07233 182.2
[M]+ 338.09711 181.3
[M]- 338.09821 181.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe